N-(2-cyanoethyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide

C27H32FN3O4S — CID 118232498

IUPACN-(2-cyanoethyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C(=O)NCCC#N)CCOCC2)cc1F
InChIInChI=1S/C27H32FN3O4S/c1-20-8-11-25(21-6-3-2-4-7-21)36(33,34)31(20)19-22-9-10-23(18-24(22)28)27(12-16-35-17-13-27)26(32)30-15-5-14-29/h2-4,6-7,9-10,18,20,25H,5,8,11-13,15-17,19H2,1H3,(H,30,32)/t20-,25+/m0/s1
InChIKeyGOVMWGJKBCCVHM-NBGIEHNGSA-N
MW513.64 g/mol
LogP3.96
Rot. Bonds7

About N-(2-cyanoethyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide

N-(2-cyanoethyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide (PubChem CID 118232498) has the molecular formula C27H32FN3O4S and a molecular weight of 513.64 g/mol. Its IUPAC name is N-(2-cyanoethyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide
PubChem CID118232498
Molecular FormulaC27H32FN3O4S
Molecular Weight513.64 g/mol
Exact Mass513.21
IUPAC NameN-(2-cyanoethyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C(=O)NCCC#N)CCOCC2)cc1F
InChIInChI=1S/C27H32FN3O4S/c1-20-8-11-25(21-6-3-2-4-7-21)36(33,34)31(20)19-22-9-10-23(18-24(22)28)27(12-16-35-17-13-27)26(32)30-15-5-14-29/h2-4,6-7,9-10,18,20,25H,5,8,11-13,15-17,19H2,1H3,(H,30,32)/t20-,25+/m0/s1
InChIKeyGOVMWGJKBCCVHM-NBGIEHNGSA-N
XLogP3.96
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide (CID 118232498) is N-(2-cyanoethyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C(=O)NCCC#N)CCOCC2)cc1F.
What is the InChIKey of N-(2-cyanoethyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide?
The InChIKey is GOVMWGJKBCCVHM-NBGIEHNGSA-N. The full InChI is InChI=1S/C27H32FN3O4S/c1-20-8-11-25(21-6-3-2-4-7-21)36(33,34)31(20)19-22-9-10-23(18-24(22)28)27(12-16-35-17-13-27)26(32)30-15-5-14-29/h2-4,6-7,9-10,18,20,25H,5,8,11-13,15-17,19H2,1H3,(H,30,32)/t20-,25+/m0/s1.
What are the key properties of N-(2-cyanoethyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide?
N-(2-cyanoethyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide has a molecular weight of 513.64 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide is sourced from PubChem (CID 118232498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).